5 papers
Performance of Tkatchenko-Scheffler Dispersion Method with Updated van der Waals Radii: Importance for Alkali-Containing Systems
Aaron M. Schankler, Ruyi Song, Sampreeti Bhattacharya +5
The Tkatchenko-Scheffler (TS) pairwise method to calculate dispersion interactions is a widely used approach to incorporate missing long-range van der Waals contributions in semilo…
All-electron Dynamical Bethe-Salpeter Equation for Extended Systems with Atom-centered Orbital Basis Set
Ruiyi Zhou, Songrui Liu, Jianhang Xu +2
Solving Bethe-Salpeter equation (BSE) for the two-particle Green's function is the most widely used approach for taking into account the particle-hole (exciton) interaction in elec…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Proton Quantum Effects in HS Electronic Structure: A Multicomponent DFT study via Nuclear-Electronic Orbital Method
Jianhang Xu, Aaron M. Schankler, Yosuke Kanai
We investigate the impact of the quantum effects of protons on the electronic structure of high-pressure HS, a benchmark hydrogen-rich superconductor with a critical temperatur…
All-electron BSE@GW method with Numeric Atom-Centered Orbitals for Extended Systems
Ruiyi Zhou, Yi Yao, Volker Blum +2
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all…